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DOE OSTI2020

Materials Data on Cs(PIr)2 by Materials Project

Cs(IrP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent P atoms. All Cs–P bond lengths are 3.67 Å. Ir is bonded to four equivalent P atoms to form a mixture of distorted corner and edge-sharing IrP4 tetrahedra. All Ir–P bond lengths are 2.36 Å. P is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(TeO3)2 by Materials Project

Cs(TeO3)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs is bonded to six equivalent O atoms to form CsO6 octahedra that share corners with twelve equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Cs–O bond lengths are 3.24 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. All Te–O bond lengths are 2.00 Å. O is bonded in a 2-coordinate geometry to one Cs and two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(SO2)2 by Materials Project

Cs(SO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to two equivalent S and eight O atoms. Both Cs–S bond lengths are 3.84 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.56 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.67 Å. There are four inequivalent S sites. In the first S site, S is bonded in a bent 120 degrees geometry to two O atoms. Both S–O bond lengths are 1.46 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to one S and three O atoms. The S–S bond length is 2.14 Å. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the third S site, S is bonded in a 4-coordinate geometry to two equivalent Cs and two S atoms. The S–S bond length is 2.16 Å. In the fourth S site, S is bonded in a trigonal non-coplanar geometry to one S and three O atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one S atom. In the seventh O site, O is bonded in a single-bond geometry to three Cs and one S atom. In the eighth O site, O is bonded in a single-bond geometry to two Cs and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(PRu)2 by Materials Project

Cs(RuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Cs–P bond lengths are 3.75 Å. Ru+2.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.32 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Ru+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(FeP)2 by Materials Project

Cs(FeP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Cs–P bond lengths are 3.70 Å. Fe+2.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing FeP4 tetrahedra. All Fe–P bond lengths are 2.19 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(MnP)2 by Materials Project

Cs(MnP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent P+2.50- atoms. All Cs–P bond lengths are 3.66 Å. Mn2+ is bonded to four equivalent P+2.50- atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. All Mn–P bond lengths are 2.28 Å. P+2.50- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spinon excitations in the quasi-one-dimensional $S = \frac{1}{2}$ chain compound Cs 4 CuSb 2 Cl 12

The spin-$\frac{1}{2}$ Heisenberg antiferromagnetic chain is ideal for realizing one of the simplest gapless quantum spin liquids (QSLs), supporting a many-body ground state whose elementary excitations are fractional fermionic excitations called spinons. Here we report the discovery of such a one-dimensional (1D) QSL in Cs 4 CuSb 2 Cl 12 . Compared to previously reported $S = \frac{1}{2}$ 1D chains, this material possesses a wider temperature range over which the QSL state is stabilized. In this work, we identify spinon excitations extending at $\textit{T}$ > 0.8 K, with a large $\textit{T}$-linear contribution to the specific heat, γ = 31.5(2)mJ mol –1 K –2 , which contribute itinerantly to thermal transport up to temperatures as high as $\textit{T}$ = 35 K. At $\textit{T}$ = 0.7 K , we find a second-order phase transition that is unchanged by a $μ_0H = 5T$ magnetic field. Cs 4 CuSb 2 Cl 12 reveals new phenomenology deep in the 1D QSL regime, supporting a gapped QSL phase over a wide temperature range compared to many other experimental realizations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Cs(FeSb)2 by Materials Project

Cs(FeSb)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Cs1+ and eight equivalent Sb3- atoms to form a mixture of distorted corner and face-sharing CsCs4Sb8 cuboctahedra. There are two shorter (3.68 Å) and two longer (3.70 Å) Cs–Cs bond lengths. All Cs–Sb bond lengths are 3.87 Å. Fe+2.50+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Fe–Sb bond lengths are 2.62 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(CO)2 by Materials Project

Cs(CO)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.62 Å. C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.26 Å. O is bonded in a distorted single-bond geometry to four equivalent Cs and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(AsRh)2 by Materials Project

Cs(RhAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent As atoms. All Cs–As bond lengths are 3.73 Å. Rh is bonded to four equivalent As atoms to form a mixture of corner and edge-sharing RhAs4 tetrahedra. All Rh–As bond lengths are 2.45 Å. As is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(AsIr)2 by Materials Project

Cs(IrAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent As atoms. All Cs–As bond lengths are 3.71 Å. Ir is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing IrAs4 tetrahedra. All Ir–As bond lengths are 2.47 Å. As is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(SbSe2)2 by Materials Project

Cs(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.06 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se+1.75- atoms to form distorted edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.59–3.34 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.11 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Sb3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sb3+, and one Se+1.75- atom. The Se–Se bond length is 2.41 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(NpSe3)2 by Materials Project

Cs(NpSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Se2- atoms to form face-sharing CsSe8 hexagonal bipyramids. All Cs–Se bond lengths are 3.77 Å. Np+5.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Np–Se bond distances ranging from 2.89–2.96 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Np+5.50+ atoms to form a mixture of distorted corner and edge-sharing SeNp4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Np+5.50+, and two equivalent Se2- atoms. There are one shorter (2.68 Å) and one longer (2.81 Å) Se–Se bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(ThSe3)2 by Materials Project

Cs(ThSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Se+1.50- atoms to form face-sharing CsSe8 hexagonal bipyramids. All Cs–Se bond lengths are 3.79 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Th–Se bond distances ranging from 2.99–3.03 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Se+1.50- atoms. There are one shorter (2.76 Å) and one longer (2.82 Å) Se–Se bond lengths. In the second Se+1.50- site, Se+1.50- is bonded to four equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing SeTh4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(SbS2)2 by Materials Project

Cs(SbS2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S+1.75- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.88 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S+1.75- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.96 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S+1.75- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.85 Å. There are four inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Sb3+ atoms. In the second S+1.75- site, S+1.75- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms. In the third S+1.75- site, S+1.75- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sb3+, and one S+1.75- atom. The S–S bond length is 2.09 Å. In the fourth S+1.75- site, S+1.75- is bonded to one Cs1+ and three Sb3+ atoms to form distorted edge-sharing SCsSb3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(ThTe3)2 by Materials Project

Cs(ThTe3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs1+ is bonded to eight Te+1.50- atoms to form distorted face-sharing CsTe8 hexagonal bipyramids. There are four shorter (3.90 Å) and four longer (3.99 Å) Cs–Te bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.34 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.33 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the second Te+1.50- site, Te+1.50- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the third Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.08 Å) and one longer (3.19 Å) Te–Te bond lengths. In the fourth Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Te+1.50- atoms. There are one shorter (3.04 Å) and one longer (3.23 Å) Te–Te bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(CoS)2 by Materials Project

Cs(CoS)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.55 Å. Co+1.50+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CoS4 tetrahedra. All Co–S bond lengths are 2.23 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Co+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(AsRu)2 by Materials Project

Cs(RuAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Cs–As bond lengths are 3.76 Å. Ru+2.50+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Ru+2.50+ atoms.

36 MATERIALS SCIENCE↗